N-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C25H22F3N7O2 — CID 164801977

IUPACN-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)C1CC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(-n4cc(C#N)cn4)cc3n2)C1
InChIInChI=1S/C25H22F3N7O2/c1-24(2,37)16-7-17(8-16)34-13-15-6-20(21(9-19(15)33-34)35-12-14(10-29)11-30-35)32-23(36)18-4-3-5-22(31-18)25(26,27)28/h3-6,9,11-13,16-17,37H,7-8H2,1-2H3,(H,32,36)
InChIKeyYJSMSLNXUVGLKK-UHFFFAOYSA-N
MW509.49 g/mol
LogP4.48
Rot. Bonds5

About N-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164801977) has the molecular formula C25H22F3N7O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is N-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID164801977
Molecular FormulaC25H22F3N7O2
Molecular Weight509.49 g/mol
Exact Mass509.18
IUPAC NameN-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)C1CC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(-n4cc(C#N)cn4)cc3n2)C1
InChIInChI=1S/C25H22F3N7O2/c1-24(2,37)16-7-17(8-16)34-13-15-6-20(21(9-19(15)33-34)35-12-14(10-29)11-30-35)32-23(36)18-4-3-5-22(31-18)25(26,27)28/h3-6,9,11-13,16-17,37H,7-8H2,1-2H3,(H,32,36)
InChIKeyYJSMSLNXUVGLKK-UHFFFAOYSA-N
XLogP4.48
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164801977) is N-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(O)C1CC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(-n4cc(C#N)cn4)cc3n2)C1.
What is the InChIKey of N-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is YJSMSLNXUVGLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2/c1-24(2,37)16-7-17(8-16)34-13-15-6-20(21(9-19(15)33-34)35-12-14(10-29)11-30-35)32-23(36)18-4-3-5-22(31-18)25(26,27)28/h3-6,9,11-13,16-17,37H,7-8H2,1-2H3,(H,32,36).
What are the key properties of N-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-cyanopyrazol-1-yl)-2-[3-(2-hydroxypropan-2-yl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164801977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).